Information card for entry 4112051

Structure parameters

• Formula: C152 H192 Nd8 O16 Se18
• Calculated formula: C152 H192 Nd8 O16 Se18
• SMILES: c1(ccccc1)[Se]12[Nd]345([O]6CCCC6)([Se]678[Nd]9%101([O]1CCCC1)([Se]3c1ccccc1)[O]1[Nd]3%11%1226([O]2CCCC2)[Nd]261([O]1CCCC1)([Se]13%13[Nd]3([O]%14CCCC%14)([Se]%15(c%16ccccc%16)[Nd]%1671([O]1[Nd]78([Se]4c4ccccc4)([O]4CCCC4)([Nd]1%13%15([O]1CCCC1)([Se]3c1ccccc1)([Se]%11c1ccccc1)[Se]7c1ccccc1)([Se]5c1ccccc1)[Se]%16c1ccccc1)([O]1CCCC1)[Se]9c1ccccc1)([Se]c1ccccc1)([Se]2c1ccccc1)[Se]6c1ccccc1)([Se]%12c1ccccc1)[Se]%10c1ccccc1)[Se]c1ccccc1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Oxoselenido Clusters of the Lanthanides: Rational Introduction of Oxo Ligands and Near-IR Emission from Nd(III)
• Authors of publication: Santanu Banerjee; Louise Huebner; Michael D. Romanelli; G. Ajith Kumar; Richard E. Riman; Thomas J. Emge; John G. Brennan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15900 - 15906
• a: 17.126 ± 0.0011 Å
• b: 16.9406 ± 0.0011 Å
• c: 28.7584 ± 0.0018 Å
• α: 90°
• β: 91.299 ± 0.001°
• γ: 90°
• Cell volume: 8341.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No